Mole 2.5: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
* Ability to specify weight function for channel computation. | * Ability to specify weight function for channel computation. | ||
* Free profile of channels (radius is determines by the distance to the closest backbone atom, rather than any atom). | * Free profile of channels (radius is determines by the distance to the closest backbone atom, rather than any atom). | ||
* Custom exits for channels | * Custom exits for channels. | ||
* MotiveQuery support (specification of channel start/end points, filtering of tunnels, active residues). | * [[MotiveQuery Language Reference|MotiveQuery]] support (specification of channel start/end points, filtering of tunnels, active residues). | ||
* Better PyMol export. | * Better PyMol export. | ||
Latest revision as of 19:49, 6 November 2013
What's New
[edit]- Charge computation on channel surfaces and centerlines (from potential on grid or atom values).
- Lining residues and physico-chemical properties for cavities.
- Ability to specify weight function for channel computation.
- Free profile of channels (radius is determines by the distance to the closest backbone atom, rather than any atom).
- Custom exits for channels.
- MotiveQuery support (specification of channel start/end points, filtering of tunnels, active residues).
- Better PyMol export.